If I want to find the Minimum Energy Crossing Point of S0 to S1, or S1 to T1 about an reaction, how can I do for it?

05 August 2021 1 4K Report

About a photo-mediated 6π cyclization reaction, I have got the single point energy 1A 、3A、 3B and 1B，which represent the energy of excited singlet and excited triplet, how can I got the MECP from these point, and how to use the CASSCF or other ways to find the MECP by g09 or g16? Thanks.

Jia-Ning Wang

https://github.com/RimoAccelerator/KST48

KST48 provides a much more user-friendly and extensible solution for MECP locating, with a much more simplified preparation procedure.

The content you have to modify here is mainly the first subset, setting the two states you care about; and modifying the coordinate part

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